N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

C33H35F5N6O3 — CID 163482863

About N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 163482863) has the molecular formula C33H35F5N6O3 and a molecular weight of 658.67 g/mol. Its IUPAC name is N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 163482863
• Molecular Formula: C33H35F5N6O3
• Molecular Weight: 658.67 g/mol
• Exact Mass: 658.27
• IUPAC Name: N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: [H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1N(C(=O)C(F)(F)F)C1CCOCC1)c1cc(Cc2cc(F)cc(F)c2)ccc1N
• InChI: InChI=1S/C33H35F5N6O3/c1-42-8-10-43(11-9-42)25-3-4-26(29(19-25)44(32(46)33(36,37)38)24-6-12-47-13-7-24)31(45)41-30(40)27-17-20(2-5-28(27)39)14-21-15-22(34)18-23(35)16-21/h2-5,15-19,24H,6-14,39H2,1H3,(H2,40,41,45)
• InChIKey: CGBVWWWIQYZXGI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The IUPAC name of N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 163482863) is N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

What is the SMILES notation for N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The canonical SMILES for N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is [H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1N(C(=O)C(F)(F)F)C1CCOCC1)c1cc(Cc2cc(F)cc(F)c2)ccc1N.

What is the InChIKey of N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is CGBVWWWIQYZXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F5N6O3/c1-42-8-10-43(11-9-42)25-3-4-26(29(19-25)44(32(46)33(36,37)38)24-6-12-47-13-7-24)31(45)41-30(40)27-17-20(2-5-28(27)39)14-21-15-22(34)18-23(35)16-21/h2-5,15-19,24H,6-14,39H2,1H3,(H2,40,41,45).

What are the key properties of N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 658.67 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 163482863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).